Sustainable treatment scheme for in-situ remediation of contaminated drains using engineered natural systems.

Ensuring water security in resource-constrained, densely populated regions is a significant challenge globally. Due to insufficient treatment infrastructure, untreated sewage discharge into drainage channels is prevalent, especially in developing countries. This leads to the pollution of already dwindling water bodies and threatens future water availability.

Antioxidant activity of erlotinib and gefitinib: theoretical and experimental insights.

Erlotinib and gefitinib are quinazoline derivatives with antineoplastic properties. Usually, intake of antineoplastic agents results in much a greater degree of oxidative stress, i.e.

Structural Family Therapy with a Client Diagnosed with Dissociative Disorder.

Structural Family Therapy is one of the most widely used family therapy model which focuses on bringing change in structural and functional aspect of the family. This article focuses on the use of structural family therapy with a client diagnosed with Dissociative Disorder. An in-dept analysis of the case was done by using case study design.

Theoretical insights into the radical scavenging activity of glipizide: DFT and molecular docking studies.

Glipizide is an -sulfonylurea compound used in the treatment of hyperglycemia in patients with type 2 diabetes mellitus. In the present study, DFT-based computational methods and molecular docking studies have been performed to systematically evaluate the radical scavenger behavior of the title molecule. Structural characteristics such as molecular descriptors, frontier molecular orbitals, molecular potential mapping, and Mulliken charge population have been investigated.

Glassy Dynamics and Translational-Rotational Coupling of an Ionically Conducting Pharmaceutical Salt-Sodium Ibuprofen.

In this work, we study the structural dipolar relaxation and ionic conductivity relaxation in an ionized derived from a nonionized glass former. The latter is the salt form of a well-studied active pharmaceutical ingredient, sodium ibuprofen, and the former is ibuprofen. Quantum mechanical calculations were employed to study the variation in its molecular electrostatic potentials, and its spatial extent on its salt formation with Na ions.

The JG β-relaxation in water and impact on the dynamics of aqueous mixtures and hydrated biomolecules.

Although by now the glass transition temperature of uncrystallized bulk water is generally accepted to manifest at temperature T near 136 K, not much known are the spectral dispersion of the structural α-relaxation and the temperature dependence of its relaxation time τ(T). Whether bulk water has the supposedly ubiquitous Johari-Goldstein (JG) β-relaxation is a question that has not been answered. By studying the structural α-relaxation over a wide range of temperatures in several aqueous mixtures without crystallization and with glass transition temperatures T close to 136 K, we deduce the properties of the α-relaxation and the temperature dependence of τ(T) of bulk water.

The Interplay between Charge Transport and CO Capturing Mechanism in [EMIM][SCN] Ionic Liquid: A Broadband Dielectric Study.

The hoisted increment in the CO emission in the atmosphere is a noteworthy environmental problem. Gas-liquid absorption is a well-known strategy that can be used to control CO emissions from an increased rate of fossil fuel industrializations. In this work, a combination of broadband dielectric spectroscopy, Fourier infrared (FTIR) spectroscopy, and quantum chemical calculations were used to study the absorption, desorption and kinetic mechanism of a room temperature imidazolium ionic liquid (IL) with cyanide anion, 1-ethyl-3-methylimidazolium thiocyanate ([EMIM][SCN]) on CO exposure.

Molecular dynamics and the translational-rotational coupling of an ionically conducting glass-former: amlodipine besylate.

We studied the conductivity relaxation originating from a glass-former composed of cations and anions, and the relation to the structural α-relaxation at temperatures above and below the glass transition temperature. The material chosen was amorphous amlodipine besylate (AMB), which is also a pharmaceutical with a complex chemical structure. Measurements were made using differential scanning calorimetry (DSC), broadband dielectric spectroscopy (BDS) and X-ray diffraction, and the characterization was assisted using density functional theory (DFT).

Molecular dynamics, physical and thermal stability of neat amorphous amlodipine besylate and in binary mixture.

In this paper, a stable amorphous solid dispersion of an antihypertensive drug, amlodipine besylate (AMB) was prepared by entrapping it in a polymer matrix, polyvinyl pyrrollidone, in different weight ratios (AMB/PVP 05:95, 10:90, 20:80, 30:70). The glass forming ability of all binary dispersions were studied by means of differential scanning calorimetry and found good correlation between experimental T and Fox Flory's prediction. By considering the daily dosage limit of 5 mg, a weight ratio of 05:95 was further considered for the study.

Experimental and density functional theory studies on benzalkonium ibuprofenate, a double active pharmaceutical ingredient.

Molecular aspects of a double active pharmaceutical ingredient in ionic liquid form, benzalkonium ibuprofenate (BaIb), were studied using density functional theory (DFT/B3LYP/6-31+G (d, p)). A detailed discussion on optimized geometry, energy, heat and the enthalpy of BaIb was carried out. The computed vibrational results agree well with the experimental results.

Molecular dynamics of amorphous pharmaceutical fenofibrate studied by broadband dielectric spectroscopy.

Fenofibrate is mainly used to reduce cholesterol level in patients at risk of cardiovascular disease. Thermal transition study with the help of differential scanning calorimetry (DSC) shows that the aforesaid active pharmaceutical ingredient (API) is a good glass former. Based on our DSC study, the molecular dynamics of this API has been carried out by broadband dielectric spectroscopy (BDS) covering wide temperature and frequency ranges.

Coupling of Caged Molecule Dynamics to JG β-Relaxation: I.

The paper (Sibik, J.; Elliott, S. R.

Critical issues of current research on the dynamics leading to glass transition.

Glass transition is still an unsolved problem in condensed matter physics and chemistry. In this paper, we critically reexamine experimental data and theoretical interpretations of dynamic properties of various processes seen over a wide time range from picoseconds to laboratory time scales. In order of increasing time, the ubiquitous processes considered include (i) the dynamics of caged molecular units with motion confined within the anharmonic intermolecular potential and where no genuine relaxation has yet taken place; (ii) the onset of the Johari-Goldstein secondary relaxation involving rotation or translation of the entire molecular unit and causing the decay of the cages, to be followed by the cooperative and dynamically heterogeneous motions participated by increasing number of molecules or length scale; and (iii) the terminal primary alpha-relaxation with the maximum cooperative length-scale allowed by the intermolecular interaction and constraints of the glass former.

Prevalence of overweight in urban Indian adolescent school children.

The prevalence of diabetes mellitus (DM) and cardiovascular disease (CVD) is increasing in urban India. Overweight in adolescence is a marker of overweight in adult age, and it shows an association with the above diseases. There have been meagre data from India on the prevalence of childhood obesity.